REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ncy_1_S DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPAI MSASPGEKVT MTcSASSSVN XXXXXYMHWY QQKSGTSPKR DATA SEQUENCE WIYDTSKLAS GVPARFSGSG SGTSYSLTIS SMEAEDAATY YcQQWSYNPP DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.014 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 L N 2.004 123.244 121.223 0.028 0.000 2.324 2 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 2 L C -0.445 176.444 176.870 0.031 0.000 1.012 2 L CA -0.856 54.015 54.840 0.052 0.000 0.859 2 L CB 0.885 43.011 42.059 0.112 0.000 1.224 2 L HN -0.048 nan 8.230 nan 0.000 0.429 3 V N 5.669 125.602 119.914 0.032 0.000 2.715 3 V HA 0.070 4.189 4.120 -0.000 0.000 0.299 3 V C 1.154 177.265 176.094 0.029 0.000 1.054 3 V CA -0.071 62.246 62.300 0.029 0.000 1.077 3 V CB 1.449 33.291 31.823 0.032 0.000 0.972 3 V HN 0.844 nan 8.190 nan 0.000 0.484 4 M N 1.141 120.755 119.600 0.024 0.000 2.657 4 M HA 0.057 4.537 4.480 -0.000 0.000 0.262 4 M C 1.268 177.589 176.300 0.036 0.000 1.213 4 M CA 0.818 56.126 55.300 0.013 0.000 1.182 4 M CB -0.295 32.296 32.600 -0.015 0.000 1.303 4 M HN 0.987 nan 8.290 nan 0.000 0.501 5 T N 4.080 118.663 114.554 0.047 0.000 2.773 5 T HA -0.180 4.170 4.350 -0.000 0.000 0.474 5 T C 0.042 174.781 174.700 0.065 0.000 0.782 5 T CA 0.439 62.571 62.100 0.054 0.000 2.454 5 T CB -0.913 67.984 68.868 0.048 0.000 1.629 5 T HN 0.626 nan 8.240 nan 0.000 0.500 6 Q N 2.418 122.261 119.800 0.072 0.000 2.230 6 Q HA 0.770 5.110 4.340 -0.000 0.000 0.253 6 Q C -0.694 175.362 176.000 0.094 0.000 0.919 6 Q CA -1.035 54.831 55.803 0.104 0.000 0.908 6 Q CB 2.001 30.818 28.738 0.131 0.000 1.245 6 Q HN 0.381 nan 8.270 nan 0.000 0.437 7 S N 2.029 117.791 115.700 0.102 0.000 2.569 7 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 7 S C -2.623 172.018 174.600 0.068 0.000 1.111 7 S CA -1.201 57.041 58.200 0.071 0.000 0.887 7 S CB 1.877 65.109 63.200 0.053 0.000 1.095 7 S HN 0.627 nan 8.310 nan 0.000 0.476 8 P HA 0.332 nan 4.420 nan 0.000 0.276 8 P C 0.279 177.600 177.300 0.034 0.000 1.252 8 P CA -0.363 62.756 63.100 0.032 0.000 0.802 8 P CB 0.684 32.396 31.700 0.020 0.000 1.035 9 A N 2.234 125.070 122.820 0.025 0.000 1.841 9 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 9 A C 1.227 178.821 177.584 0.016 0.000 1.195 9 A CA 1.293 53.342 52.037 0.019 0.000 0.611 9 A CB -0.778 18.231 19.000 0.015 0.000 0.835 9 A HN 0.567 nan 8.150 nan 0.000 0.443 10 I N -0.396 120.184 120.570 0.016 0.000 2.647 10 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 10 I C -0.460 175.672 176.117 0.025 0.000 1.078 10 I CA -0.508 60.805 61.300 0.022 0.000 1.048 10 I CB 2.019 40.029 38.000 0.018 0.000 1.239 10 I HN 0.584 nan 8.210 nan 0.000 0.421 11 M N 3.327 122.948 119.600 0.034 0.000 2.622 11 M HA 0.766 5.246 4.480 -0.000 0.000 0.276 11 M C -1.403 174.927 176.300 0.051 0.000 1.265 11 M CA -0.499 54.820 55.300 0.032 0.000 0.850 11 M CB 2.574 35.183 32.600 0.015 0.000 1.720 11 M HN 0.467 nan 8.290 nan 0.000 0.465 12 S N 0.505 116.237 115.700 0.053 0.000 2.549 12 S HA 1.024 5.494 4.470 -0.000 0.000 0.280 12 S C -1.050 173.581 174.600 0.052 0.000 1.109 12 S CA -0.421 57.826 58.200 0.078 0.000 0.905 12 S CB 2.035 65.313 63.200 0.130 0.000 1.081 12 S HN 1.426 nan 8.310 nan 0.000 0.477 13 A N 1.342 124.189 122.820 0.045 0.000 2.574 13 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 13 A C -0.362 177.229 177.584 0.011 0.000 1.062 13 A CA -0.806 51.240 52.037 0.016 0.000 0.686 13 A CB 1.415 20.407 19.000 -0.015 0.000 1.285 13 A HN 0.840 nan 8.150 nan 0.000 0.403 14 S N 1.919 117.619 115.700 0.000 0.000 2.601 14 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 14 S C -2.553 172.036 174.600 -0.018 0.000 1.305 14 S CA -0.804 57.390 58.200 -0.011 0.000 1.022 14 S CB 0.481 63.675 63.200 -0.010 0.000 0.940 14 S HN 0.533 nan 8.310 nan 0.000 0.525 15 P HA 0.157 nan 4.420 nan 0.000 0.260 15 P C 0.905 178.193 177.300 -0.020 0.000 1.185 15 P CA 1.129 64.219 63.100 -0.018 0.000 0.763 15 P CB 0.002 31.693 31.700 -0.015 0.000 0.776 16 G N 1.982 110.766 108.800 -0.027 0.000 2.213 16 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 16 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 16 G C 0.185 175.062 174.900 -0.039 0.000 0.992 16 G CA -0.221 44.861 45.100 -0.030 0.000 0.632 16 G HN 0.599 nan 8.290 nan 0.000 0.511 17 E N 0.908 121.083 120.200 -0.042 0.000 2.349 17 E HA 0.477 4.827 4.350 -0.000 0.000 0.265 17 E C 0.277 176.834 176.600 -0.071 0.000 1.064 17 E CA -0.621 55.751 56.400 -0.047 0.000 0.886 17 E CB 0.475 30.154 29.700 -0.036 0.000 1.036 17 E HN 0.285 nan 8.360 nan 0.000 0.413 18 K N 3.103 123.459 120.400 -0.073 0.000 2.312 18 K HA 0.212 4.532 4.320 -0.000 0.000 0.287 18 K C -1.283 175.252 176.600 -0.108 0.000 1.062 18 K CA -0.510 55.718 56.287 -0.098 0.000 0.934 18 K CB 0.891 33.340 32.500 -0.085 0.000 1.027 18 K HN 0.232 nan 8.250 nan 0.000 0.478 19 V N 3.727 123.550 119.914 -0.152 0.000 2.547 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.299 19 V C -0.459 175.526 176.094 -0.183 0.000 1.040 19 V CA -0.521 61.684 62.300 -0.158 0.000 0.913 19 V CB 1.958 33.668 31.823 -0.189 0.000 0.992 19 V HN 0.913 nan 8.190 nan 0.000 0.449 20 T N 6.057 120.522 114.554 -0.148 0.000 3.186 20 T HA 0.435 4.785 4.350 -0.000 0.000 0.320 20 T C -0.519 174.109 174.700 -0.120 0.000 0.955 20 T CA -0.453 61.557 62.100 -0.150 0.000 1.030 20 T CB 0.745 69.546 68.868 -0.111 0.000 1.013 20 T HN 0.678 nan 8.240 nan 0.000 0.454 21 M N 1.867 121.372 119.600 -0.158 0.000 2.336 21 M HA 0.751 5.231 4.480 -0.000 0.000 0.342 21 M C 0.206 176.488 176.300 -0.030 0.000 1.128 21 M CA -0.713 54.541 55.300 -0.076 0.000 1.016 21 M CB 1.502 34.064 32.600 -0.063 0.000 1.665 21 M HN 0.512 nan 8.290 nan 0.000 0.445 22 T N -0.514 114.092 114.554 0.086 0.000 2.922 22 T HA 0.641 4.991 4.350 -0.000 0.000 0.281 22 T C -0.729 174.175 174.700 0.340 0.000 1.005 22 T CA -0.674 61.530 62.100 0.173 0.000 0.982 22 T CB 1.809 70.740 68.868 0.106 0.000 1.158 22 T HN 0.943 nan 8.240 nan 0.000 0.566 23 c N 2.149 120.958 118.600 0.349 0.000 2.892 23 c HA 0.677 5.247 4.570 -0.000 0.000 0.360 23 c C 0.380 174.600 174.090 0.217 0.000 1.054 23 c CA -0.483 56.020 56.329 0.291 0.000 1.326 23 c CB -0.224 42.467 42.510 0.302 0.000 1.806 23 c HN 1.127 nan 8.230 nan 0.000 0.490 24 S N 3.287 119.072 115.700 0.143 0.000 2.617 24 S HA 0.793 5.263 4.470 -0.000 0.000 0.255 24 S C 0.050 174.718 174.600 0.113 0.000 1.318 24 S CA 0.445 58.716 58.200 0.117 0.000 0.978 24 S CB 0.901 64.149 63.200 0.080 0.000 0.961 24 S HN 1.818 nan 8.310 nan 0.000 0.582 25 A N 1.019 123.901 122.820 0.104 0.000 2.480 25 A HA 0.565 4.885 4.320 -0.000 0.000 0.289 25 A C 0.715 178.349 177.584 0.082 0.000 1.044 25 A CA 0.104 52.197 52.037 0.094 0.000 0.761 25 A CB 0.823 19.903 19.000 0.134 0.000 1.289 25 A HN 0.951 nan 8.150 nan 0.000 0.401 26 S N 1.660 117.400 115.700 0.068 0.000 2.407 26 S HA -0.188 4.282 4.470 -0.000 0.000 0.244 26 S C 1.035 175.678 174.600 0.070 0.000 1.077 26 S CA 2.694 60.930 58.200 0.060 0.000 1.159 26 S CB -0.350 62.882 63.200 0.053 0.000 1.045 26 S HN 2.168 nan 8.310 nan 0.000 0.438 27 S N -0.645 115.115 115.700 0.099 0.000 2.618 27 S HA 0.618 5.088 4.470 -0.000 0.000 0.277 27 S C -0.509 174.184 174.600 0.155 0.000 1.138 27 S CA -0.474 57.796 58.200 0.117 0.000 0.844 27 S CB 1.515 64.785 63.200 0.117 0.000 1.127 27 S HN 0.372 nan 8.310 nan 0.000 0.474 28 S N 0.391 116.179 115.700 0.146 0.000 2.558 28 S HA 0.407 4.877 4.470 -0.000 0.000 0.293 28 S C 0.040 174.726 174.600 0.144 0.000 1.292 28 S CA 0.090 58.373 58.200 0.137 0.000 1.063 28 S CB -0.768 62.492 63.200 0.101 0.000 0.831 28 S HN 1.678 nan 8.310 nan 0.000 0.499 29 V N 3.515 123.502 119.914 0.122 0.000 3.130 29 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 29 V C -0.804 175.325 176.094 0.058 0.000 1.158 29 V CA -1.149 61.160 62.300 0.015 0.000 1.029 29 V CB 2.179 33.983 31.823 -0.032 0.000 1.057 29 V HN 0.908 nan 8.190 nan 0.000 0.436 37 M N 2.914 122.136 119.600 -0.631 0.000 2.550 37 M HA 0.632 5.112 4.480 -0.000 0.000 0.292 37 M C -1.996 173.882 176.300 -0.702 0.000 1.221 37 M CA -0.338 54.497 55.300 -0.775 0.000 0.873 37 M CB 1.835 33.870 32.600 -0.942 0.000 1.727 37 M HN 0.655 nan 8.290 nan 0.000 0.459 38 H N 1.455 120.322 119.070 -0.339 0.000 2.572 38 H HA 0.487 5.043 4.556 -0.000 0.000 0.359 38 H C -1.774 173.201 175.328 -0.588 0.000 1.134 38 H CA -0.291 55.585 56.048 -0.287 0.000 1.187 38 H CB 1.162 30.780 29.762 -0.240 0.000 1.597 38 H HN 0.761 nan 8.280 nan 0.000 0.524 39 W N 2.184 123.373 121.300 -0.185 0.000 2.656 39 W HA 0.401 5.061 4.660 -0.000 0.000 0.327 39 W C -1.019 175.398 176.519 -0.169 0.000 1.041 39 W CA -0.576 56.716 57.345 -0.088 0.000 1.229 39 W CB 0.965 30.503 29.460 0.130 0.000 1.397 39 W HN 0.411 nan 8.180 nan 0.000 0.479 40 Y N 0.892 121.512 120.300 0.532 0.000 2.524 40 Y HA 0.390 4.940 4.550 -0.000 0.000 0.344 40 Y C 0.037 176.031 175.900 0.158 0.000 1.012 40 Y CA -1.596 56.736 58.100 0.388 0.000 1.068 40 Y CB 1.861 40.511 38.460 0.316 0.000 1.249 40 Y HN 0.298 nan 8.280 nan 0.000 0.468 41 Q N 3.041 122.852 119.800 0.019 0.000 2.425 41 Q HA 0.219 4.559 4.340 -0.000 0.000 0.254 41 Q C -1.301 174.545 176.000 -0.256 0.000 1.032 41 Q CA -0.610 54.838 55.803 -0.593 0.000 0.798 41 Q CB 1.141 29.017 28.738 -1.436 0.000 1.210 41 Q HN 0.847 nan 8.270 nan 0.000 0.491 42 Q N 4.247 123.963 119.800 -0.140 0.000 2.331 42 Q HA 0.264 4.604 4.340 -0.000 0.000 0.257 42 Q C -1.158 174.792 176.000 -0.083 0.000 0.957 42 Q CA -0.345 55.440 55.803 -0.031 0.000 0.923 42 Q CB 0.930 29.735 28.738 0.112 0.000 1.212 42 Q HN 0.383 nan 8.270 nan 0.000 0.443 43 K N 2.500 122.857 120.400 -0.072 0.000 2.253 43 K HA 0.145 4.465 4.320 -0.000 0.000 0.277 43 K C -0.395 176.187 176.600 -0.030 0.000 1.053 43 K CA -0.033 56.218 56.287 -0.060 0.000 0.892 43 K CB 1.186 33.656 32.500 -0.050 0.000 1.102 43 K HN 0.935 nan 8.250 nan 0.000 0.469 44 S N 1.530 117.217 115.700 -0.022 0.000 3.484 44 S HA -0.223 4.247 4.470 -0.000 0.000 0.384 44 S C 0.930 175.522 174.600 -0.014 0.000 0.932 44 S CA 0.488 58.679 58.200 -0.015 0.000 1.293 44 S CB -2.259 60.928 63.200 -0.022 0.000 0.919 44 S HN 1.189 nan 8.310 nan 0.000 0.540 45 G N 0.426 109.222 108.800 -0.007 0.000 2.353 45 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.258 45 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.258 45 G C 0.934 175.812 174.900 -0.036 0.000 1.013 45 G CA 1.210 46.299 45.100 -0.019 0.000 0.622 45 G HN 2.448 nan 8.290 nan 0.000 0.535 46 T N 0.033 114.568 114.554 -0.032 0.000 2.680 46 T HA 0.455 4.805 4.350 -0.000 0.000 0.314 46 T C 1.055 175.724 174.700 -0.051 0.000 1.045 46 T CA 0.759 62.837 62.100 -0.037 0.000 1.025 46 T CB 0.809 69.662 68.868 -0.025 0.000 1.000 46 T HN 1.804 nan 8.240 nan 0.000 0.535 47 S N 1.313 116.981 115.700 -0.053 0.000 2.525 47 S HA 0.264 4.734 4.470 -0.000 0.000 0.285 47 S C -2.338 172.228 174.600 -0.057 0.000 1.283 47 S CA -1.138 57.018 58.200 -0.072 0.000 1.072 47 S CB -0.679 62.484 63.200 -0.062 0.000 0.867 47 S HN 0.688 nan 8.310 nan 0.000 0.492 48 P HA 0.153 nan 4.420 nan 0.000 0.270 48 P C -0.564 176.757 177.300 0.035 0.000 1.216 48 P CA -0.060 63.013 63.100 -0.047 0.000 0.788 48 P CB 0.299 31.893 31.700 -0.178 0.000 0.883 49 K N 0.912 121.421 120.400 0.181 0.000 2.378 49 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 49 K C -0.277 176.671 176.600 0.581 0.000 0.931 49 K CA -0.937 55.535 56.287 0.309 0.000 0.794 49 K CB 1.882 34.600 32.500 0.363 0.000 1.181 49 K HN 0.368 nan 8.250 nan 0.000 0.425 50 R N 1.022 121.819 120.500 0.495 0.000 2.522 50 R HA 0.063 4.403 4.340 -0.000 0.000 0.284 50 R C -0.516 176.082 176.300 0.497 0.000 1.032 50 R CA 0.224 56.675 56.100 0.585 0.000 1.049 50 R CB 0.254 30.751 30.300 0.328 0.000 0.956 50 R HN 0.701 nan 8.270 nan 0.000 0.422 51 W N 1.807 123.256 121.300 0.249 0.000 4.545 51 W HA 0.362 5.022 4.660 0.000 0.000 0.198 51 W C -0.302 176.336 176.519 0.198 0.000 1.012 51 W CA -0.052 57.397 57.345 0.173 0.000 1.903 51 W CB 0.774 30.329 29.460 0.158 0.000 0.746 51 W HN 0.336 nan 8.180 nan 0.000 0.948 52 I N 2.124 122.978 120.570 0.473 0.000 2.439 52 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 52 I C -1.035 175.320 176.117 0.397 0.000 1.023 52 I CA -1.192 60.332 61.300 0.373 0.000 1.100 52 I CB -0.113 38.136 38.000 0.416 0.000 1.238 52 I HN 0.012 nan 8.210 nan 0.000 0.445 53 Y N 3.103 123.567 120.300 0.274 0.000 2.468 53 Y HA 0.591 5.141 4.550 -0.000 0.000 0.342 53 Y C 0.165 176.255 175.900 0.316 0.000 1.021 53 Y CA -1.130 57.218 58.100 0.414 0.000 1.079 53 Y CB 1.106 39.712 38.460 0.244 0.000 1.226 53 Y HN 0.508 nan 8.280 nan 0.000 0.460 54 D N 2.321 122.963 120.400 0.402 0.000 2.723 54 D HA -0.227 4.413 4.640 -0.000 0.000 0.236 54 D C 0.721 177.162 176.300 0.235 0.000 1.138 54 D CA 1.580 55.749 54.000 0.283 0.000 0.676 54 D CB -1.459 39.459 40.800 0.197 0.000 1.069 54 D HN 1.005 nan 8.370 nan 0.000 0.430 55 T N -2.748 111.867 114.554 0.102 0.000 12.209 55 T HA -0.346 4.004 4.350 -0.000 0.000 0.417 55 T C 1.103 175.886 174.700 0.138 0.000 1.458 55 T CA 2.932 65.123 62.100 0.151 0.000 2.409 55 T CB -1.270 67.711 68.868 0.188 0.000 2.842 55 T HN 0.657 nan 8.240 nan 0.000 0.841 56 S N -0.485 115.246 115.700 0.052 0.000 2.847 56 S HA 0.500 4.970 4.470 -0.000 0.000 0.254 56 S C -0.222 174.328 174.600 -0.084 0.000 1.039 56 S CA -0.524 57.679 58.200 0.005 0.000 1.113 56 S CB 0.682 63.890 63.200 0.014 0.000 1.092 56 S HN 0.386 nan 8.310 nan 0.000 0.620 57 K N 2.127 122.379 120.400 -0.247 0.000 2.258 57 K HA 0.501 4.821 4.320 -0.000 0.000 0.284 57 K C -0.530 175.863 176.600 -0.346 0.000 1.051 57 K CA -0.229 55.770 56.287 -0.480 0.000 0.923 57 K CB 0.831 32.589 32.500 -1.238 0.000 1.046 57 K HN 0.339 nan 8.250 nan 0.000 0.474 58 L N 2.913 124.056 121.223 -0.134 0.000 2.371 58 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 58 L C 0.754 177.678 176.870 0.089 0.000 1.124 58 L CA -0.648 54.180 54.840 -0.020 0.000 0.816 58 L CB 1.285 43.333 42.059 -0.020 0.000 1.129 58 L HN 0.753 nan 8.230 nan 0.000 0.448 59 A N 2.257 125.118 122.820 0.069 0.000 2.256 59 A HA 0.236 4.556 4.320 -0.000 0.000 0.276 59 A C 1.382 178.940 177.584 -0.042 0.000 1.259 59 A CA 0.379 52.468 52.037 0.086 0.000 0.813 59 A CB 0.098 19.072 19.000 -0.044 0.000 1.200 59 A HN 0.892 nan 8.150 nan 0.000 0.506 60 S N -0.724 114.940 115.700 -0.061 0.000 2.378 60 S HA -0.121 4.349 4.470 -0.000 0.000 0.221 60 S C 1.809 176.339 174.600 -0.117 0.000 1.037 60 S CA 1.725 59.883 58.200 -0.069 0.000 1.069 60 S CB -1.274 61.889 63.200 -0.062 0.000 1.006 60 S HN 1.392 nan 8.310 nan 0.000 0.423 61 G N 1.155 109.845 108.800 -0.183 0.000 2.603 61 G HA2 0.265 4.225 3.960 -0.000 0.000 0.214 61 G HA3 0.265 4.225 3.960 -0.000 0.000 0.214 61 G C 0.411 175.137 174.900 -0.290 0.000 1.140 61 G CA 0.158 45.144 45.100 -0.189 0.000 0.800 61 G HN 0.485 nan 8.290 nan 0.000 0.533 62 V N 3.674 123.267 119.914 -0.536 0.000 2.678 62 V HA 0.038 4.158 4.120 -0.000 0.000 0.304 62 V C -1.255 174.666 176.094 -0.288 0.000 1.086 62 V CA -0.767 61.071 62.300 -0.771 0.000 1.246 62 V CB 0.437 31.693 31.823 -0.945 0.000 0.861 62 V HN 0.257 nan 8.190 nan 0.000 0.491 63 P HA 0.229 nan 4.420 nan 0.000 0.276 63 P C 0.496 177.894 177.300 0.163 0.000 1.244 63 P CA -0.249 62.903 63.100 0.086 0.000 0.801 63 P CB 1.203 33.028 31.700 0.209 0.000 1.006 64 A N 3.030 125.915 122.820 0.107 0.000 2.084 64 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 64 A C 2.129 179.785 177.584 0.119 0.000 1.161 64 A CA 1.279 53.371 52.037 0.092 0.000 0.653 64 A CB -0.930 18.101 19.000 0.050 0.000 0.802 64 A HN 0.551 nan 8.150 nan 0.000 0.457 65 R N -1.712 118.880 120.500 0.153 0.000 2.170 65 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 65 R C -0.157 176.129 176.300 -0.023 0.000 1.145 65 R CA 0.676 56.810 56.100 0.057 0.000 0.984 65 R CB -0.344 29.985 30.300 0.048 0.000 0.869 65 R HN 0.533 nan 8.270 nan 0.000 0.455 66 F N 0.189 120.179 119.950 0.066 0.000 2.380 66 F HA 0.219 4.746 4.527 -0.000 0.000 0.321 66 F C 0.637 176.442 175.800 0.008 0.000 1.103 66 F CA -0.183 57.857 58.000 0.065 0.000 1.067 66 F CB 1.486 40.621 39.000 0.225 0.000 1.265 66 F HN -0.092 nan 8.300 nan 0.000 0.517 67 S N -0.151 115.637 115.700 0.146 0.000 2.580 67 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 67 S C -0.985 173.592 174.600 -0.038 0.000 1.129 67 S CA -0.877 57.347 58.200 0.040 0.000 0.862 67 S CB 1.024 64.219 63.200 -0.009 0.000 1.090 67 S HN 1.041 nan 8.310 nan 0.000 0.451 68 G N 0.311 109.090 108.800 -0.034 0.000 2.569 68 G HA2 0.904 4.864 3.960 -0.000 0.000 0.300 68 G HA3 0.904 4.864 3.960 -0.000 0.000 0.300 68 G C -0.628 174.271 174.900 -0.002 0.000 1.269 68 G CA -0.342 44.716 45.100 -0.070 0.000 0.959 68 G HN 1.951 nan 8.290 nan 0.000 0.478 69 S N -1.602 114.123 115.700 0.042 0.000 2.655 69 S HA 0.922 5.392 4.470 -0.000 0.000 0.266 69 S C -0.083 174.564 174.600 0.078 0.000 1.149 69 S CA 0.316 58.545 58.200 0.048 0.000 0.818 69 S CB 1.316 64.506 63.200 -0.017 0.000 1.130 69 S HN 2.729 nan 8.310 nan 0.000 0.476 70 G N -0.138 108.621 108.800 -0.068 0.000 2.353 70 G HA2 0.498 4.458 3.960 -0.000 0.000 0.615 70 G HA3 0.498 4.458 3.960 -0.000 0.000 0.615 70 G C -0.578 173.958 174.900 -0.606 0.000 1.280 70 G CA 0.367 45.257 45.100 -0.349 0.000 1.000 70 G HN 2.569 nan 8.290 nan 0.000 0.516 71 S N -1.959 113.123 115.700 -1.029 0.000 2.611 71 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 71 S C 1.173 175.455 174.600 -0.531 0.000 1.131 71 S CA 0.697 58.471 58.200 -0.710 0.000 0.826 71 S CB 1.123 64.155 63.200 -0.280 0.000 1.095 71 S HN 3.080 nan 8.310 nan 0.000 0.461 72 G N 1.767 110.484 108.800 -0.138 0.000 3.099 72 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.331 72 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.331 72 G C 0.995 175.959 174.900 0.107 0.000 1.216 72 G CA 1.949 47.047 45.100 -0.003 0.000 0.977 72 G HN 2.297 nan 8.290 nan 0.000 0.600 73 T N -3.039 111.530 114.554 0.025 0.000 2.975 73 T HA 0.580 4.930 4.350 -0.000 0.000 0.257 73 T C 0.924 175.682 174.700 0.097 0.000 1.003 73 T CA 1.361 63.525 62.100 0.105 0.000 0.932 73 T CB 0.669 69.577 68.868 0.067 0.000 1.087 73 T HN 1.391 nan 8.240 nan 0.000 0.512 74 S N 0.936 116.586 115.700 -0.084 0.000 2.520 74 S HA 0.653 5.123 4.470 -0.000 0.000 0.324 74 S C -1.498 172.960 174.600 -0.237 0.000 1.069 74 S CA -0.770 57.389 58.200 -0.067 0.000 1.121 74 S CB 0.002 63.158 63.200 -0.074 0.000 0.971 74 S HN 0.393 nan 8.310 nan 0.000 0.463 75 Y N 1.918 122.284 120.300 0.111 0.000 2.587 75 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 75 Y C 0.437 176.481 175.900 0.239 0.000 1.065 75 Y CA -0.699 57.508 58.100 0.177 0.000 1.126 75 Y CB 2.339 40.949 38.460 0.251 0.000 1.279 75 Y HN 0.685 nan 8.280 nan 0.000 0.489 76 S N 1.195 117.085 115.700 0.317 0.000 2.548 76 S HA 0.503 4.973 4.470 -0.000 0.000 0.278 76 S C -1.861 172.562 174.600 -0.294 0.000 1.150 76 S CA -0.863 57.366 58.200 0.047 0.000 0.907 76 S CB 1.069 64.269 63.200 -0.000 0.000 1.108 76 S HN 0.736 nan 8.310 nan 0.000 0.459 77 L N 2.983 123.774 121.223 -0.719 0.000 2.309 77 L HA 0.855 5.195 4.340 -0.000 0.000 0.282 77 L C -0.174 176.421 176.870 -0.457 0.000 1.036 77 L CA 0.117 54.482 54.840 -0.792 0.000 0.806 77 L CB 1.695 42.945 42.059 -1.348 0.000 1.220 77 L HN 1.123 nan 8.230 nan 0.000 0.429 78 T N 2.799 117.155 114.554 -0.330 0.000 2.883 78 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 78 T C -0.709 173.788 174.700 -0.338 0.000 1.117 78 T CA -0.763 61.164 62.100 -0.288 0.000 1.006 78 T CB 1.671 70.420 68.868 -0.199 0.000 1.191 78 T HN 0.504 nan 8.240 nan 0.000 0.508 79 I N 0.897 121.243 120.570 -0.373 0.000 2.571 79 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 79 I C 1.285 177.235 176.117 -0.278 0.000 1.115 79 I CA -1.178 59.846 61.300 -0.461 0.000 1.045 79 I CB 2.086 39.625 38.000 -0.768 0.000 1.238 79 I HN 0.846 nan 8.210 nan 0.000 0.424 80 S N 4.428 120.006 115.700 -0.204 0.000 2.378 80 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 80 S C 0.934 175.462 174.600 -0.120 0.000 1.037 80 S CA 1.324 59.446 58.200 -0.130 0.000 1.069 80 S CB -0.583 62.565 63.200 -0.087 0.000 1.006 80 S HN 0.878 nan 8.310 nan 0.000 0.423 81 S N 1.379 117.010 115.700 -0.115 0.000 2.478 81 S HA 0.645 5.115 4.470 -0.000 0.000 0.312 81 S C -0.188 174.348 174.600 -0.106 0.000 1.094 81 S CA -0.985 57.162 58.200 -0.088 0.000 1.081 81 S CB 1.003 64.173 63.200 -0.050 0.000 1.007 81 S HN 0.343 nan 8.310 nan 0.000 0.475 82 M N 2.777 122.321 119.600 -0.093 0.000 2.207 82 M HA 0.363 4.843 4.480 -0.000 0.000 0.311 82 M C -0.025 176.259 176.300 -0.027 0.000 1.127 82 M CA 0.842 56.094 55.300 -0.081 0.000 1.181 82 M CB 0.271 32.835 32.600 -0.060 0.000 1.409 82 M HN 0.820 nan 8.290 nan 0.000 0.461 83 E N 0.014 120.221 120.200 0.011 0.000 2.413 83 E HA 0.400 4.750 4.350 -0.000 0.000 0.277 83 E C 0.146 176.782 176.600 0.060 0.000 0.958 83 E CA -0.372 56.056 56.400 0.047 0.000 0.779 83 E CB 1.336 31.092 29.700 0.093 0.000 1.278 83 E HN 0.666 nan 8.360 nan 0.000 0.456 84 A N 1.525 124.374 122.820 0.048 0.000 1.917 84 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 84 A C 1.618 179.241 177.584 0.066 0.000 1.182 84 A CA 2.223 54.284 52.037 0.040 0.000 0.633 84 A CB -0.456 18.557 19.000 0.021 0.000 0.819 84 A HN 0.566 nan 8.150 nan 0.000 0.448 85 E N 0.661 120.919 120.200 0.097 0.000 2.077 85 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 85 E C 1.425 178.123 176.600 0.164 0.000 0.989 85 E CA 1.306 57.782 56.400 0.126 0.000 0.800 85 E CB -0.467 29.332 29.700 0.165 0.000 0.746 85 E HN 0.591 nan 8.360 nan 0.000 0.452 86 D N 0.888 121.423 120.400 0.224 0.000 2.280 86 D HA -0.119 4.521 4.640 -0.000 0.000 0.206 86 D C 0.227 176.676 176.300 0.247 0.000 0.988 86 D CA 1.202 55.392 54.000 0.316 0.000 0.886 86 D CB -0.491 40.454 40.800 0.242 0.000 0.914 86 D HN 0.236 nan 8.370 nan 0.000 0.473 87 A N 0.058 122.962 122.820 0.140 0.000 2.537 87 A HA 0.452 4.772 4.320 -0.000 0.000 0.260 87 A C 0.560 178.179 177.584 0.057 0.000 1.082 87 A CA 0.779 52.877 52.037 0.102 0.000 0.765 87 A CB -0.176 18.857 19.000 0.056 0.000 1.019 87 A HN 0.286 nan 8.150 nan 0.000 0.507 88 A N 2.257 125.114 122.820 0.062 0.000 2.462 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.299 88 A C -0.324 177.223 177.584 -0.062 0.000 1.047 88 A CA -0.152 51.837 52.037 -0.081 0.000 0.581 88 A CB 0.055 18.872 19.000 -0.305 0.000 1.466 88 A HN 0.993 nan 8.150 nan 0.000 0.616 89 T N 1.040 115.483 114.554 -0.184 0.000 2.779 89 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 89 T C -1.560 172.964 174.700 -0.293 0.000 0.987 89 T CA 0.228 62.236 62.100 -0.154 0.000 0.966 89 T CB 0.324 69.110 68.868 -0.136 0.000 0.933 89 T HN 0.358 nan 8.240 nan 0.000 0.442 90 Y N 1.864 122.090 120.300 -0.124 0.000 2.330 90 Y HA 0.490 5.040 4.550 -0.000 0.000 0.336 90 Y C -0.440 175.469 175.900 0.016 0.000 1.036 90 Y CA -1.085 57.041 58.100 0.043 0.000 1.125 90 Y CB 0.956 39.501 38.460 0.142 0.000 1.194 90 Y HN 0.578 nan 8.280 nan 0.000 0.469 91 Y N 2.273 122.809 120.300 0.393 0.000 2.334 91 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 91 Y C 0.170 176.110 175.900 0.067 0.000 0.960 91 Y CA -1.357 56.911 58.100 0.280 0.000 1.164 91 Y CB 1.031 39.690 38.460 0.331 0.000 1.155 91 Y HN 0.761 nan 8.280 nan 0.000 0.478 92 c N 2.968 121.400 118.600 -0.280 0.000 2.536 92 c HA 0.825 5.395 4.570 -0.000 0.000 0.396 92 c C -0.315 173.538 174.090 -0.395 0.000 1.279 92 c CA -0.469 55.254 56.329 -1.009 0.000 2.148 92 c CB 0.008 41.526 42.510 -1.652 0.000 2.584 92 c HN 0.943 nan 8.230 nan 0.000 0.579 93 Q N 2.086 121.607 119.800 -0.465 0.000 2.418 93 Q HA 0.667 5.007 4.340 -0.000 0.000 0.282 93 Q C -1.304 174.501 176.000 -0.326 0.000 1.044 93 Q CA -0.316 55.226 55.803 -0.434 0.000 0.813 93 Q CB 1.469 29.838 28.738 -0.615 0.000 1.428 93 Q HN 0.940 nan 8.270 nan 0.000 0.402 94 Q N 2.263 121.874 119.800 -0.315 0.000 2.433 94 Q HA 0.357 4.697 4.340 -0.000 0.000 0.279 94 Q C -1.454 174.514 176.000 -0.054 0.000 1.105 94 Q CA -0.599 55.124 55.803 -0.133 0.000 0.815 94 Q CB 1.510 30.154 28.738 -0.156 0.000 1.403 94 Q HN 1.089 nan 8.270 nan 0.000 0.435 95 W N 1.571 122.852 121.300 -0.032 0.000 1.686 95 W HA 0.251 4.911 4.660 -0.000 0.000 0.263 95 W C 0.475 176.970 176.519 -0.040 0.000 0.860 95 W CA -0.115 57.214 57.345 -0.028 0.000 1.635 95 W CB 1.174 30.625 29.460 -0.016 0.000 0.998 95 W HN 0.632 nan 8.180 nan 0.000 0.464 96 S N 0.206 116.024 115.700 0.196 0.000 2.489 96 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 96 S C -0.293 174.166 174.600 -0.234 0.000 0.995 96 S CA 0.904 59.061 58.200 -0.072 0.000 0.934 96 S CB 0.030 63.082 63.200 -0.247 0.000 0.771 96 S HN 0.168 nan 8.310 nan 0.000 0.522 97 Y N 0.021 120.465 120.300 0.240 0.000 3.071 97 Y HA 0.518 5.068 4.550 -0.000 0.000 0.301 97 Y C -0.270 175.791 175.900 0.269 0.000 1.657 97 Y CA -2.154 56.067 58.100 0.202 0.000 1.078 97 Y CB 0.443 38.967 38.460 0.106 0.000 1.465 97 Y HN -0.113 nan 8.280 nan 0.000 0.496 98 N N -0.007 118.916 118.700 0.372 0.000 2.295 98 N HA 0.611 5.351 4.740 -0.000 0.000 0.293 98 N C -2.983 172.577 175.510 0.082 0.000 1.040 98 N CA -1.522 51.664 53.050 0.227 0.000 0.840 98 N CB 1.805 40.453 38.487 0.268 0.000 1.468 98 N HN 0.182 nan 8.380 nan 0.000 0.478 99 P HA 0.407 nan 4.420 nan 0.000 0.282 99 P C -2.744 174.343 177.300 -0.354 0.000 1.287 99 P CA -1.170 61.841 63.100 -0.148 0.000 0.792 99 P CB 0.065 31.685 31.700 -0.134 0.000 1.163 100 P HA 0.109 nan 4.420 nan 0.000 0.271 100 P C -0.728 176.264 177.300 -0.512 0.000 1.216 100 P CA 0.191 62.714 63.100 -0.962 0.000 0.776 100 P CB 0.462 31.063 31.700 -1.832 0.000 0.881 101 T N -0.684 113.613 114.554 -0.428 0.000 2.883 101 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 101 T C -0.711 173.763 174.700 -0.376 0.000 1.117 101 T CA -0.560 61.398 62.100 -0.238 0.000 1.006 101 T CB 0.913 69.722 68.868 -0.098 0.000 1.191 101 T HN 0.100 nan 8.240 nan 0.000 0.508 102 F N -0.288 119.623 119.950 -0.066 0.000 2.594 102 F HA 0.775 5.302 4.527 -0.000 0.000 0.335 102 F C 1.155 176.967 175.800 0.021 0.000 1.058 102 F CA -0.600 57.392 58.000 -0.013 0.000 0.981 102 F CB 1.555 40.547 39.000 -0.014 0.000 1.289 102 F HN 1.020 nan 8.300 nan 0.000 0.490 103 G N -0.446 108.514 108.800 0.267 0.000 2.557 103 G HA2 0.413 4.373 3.960 -0.000 0.000 0.292 103 G HA3 0.413 4.373 3.960 -0.000 0.000 0.292 103 G C 0.895 175.946 174.900 0.252 0.000 1.237 103 G CA -0.299 44.904 45.100 0.170 0.000 0.978 103 G HN 0.900 nan 8.290 nan 0.000 0.498 104 G N -1.353 107.536 108.800 0.149 0.000 2.471 104 G HA2 0.426 4.386 3.960 -0.000 0.000 0.219 104 G HA3 0.426 4.386 3.960 -0.000 0.000 0.219 104 G C 1.028 175.981 174.900 0.088 0.000 1.125 104 G CA 1.070 46.251 45.100 0.135 0.000 0.775 104 G HN 2.034 nan 8.290 nan 0.000 0.548 105 G N -1.947 106.831 108.800 -0.037 0.000 2.719 105 G HA2 0.122 4.082 3.960 -0.000 0.000 0.686 105 G HA3 0.122 4.082 3.960 -0.000 0.000 0.686 105 G C -0.526 174.281 174.900 -0.154 0.000 1.201 105 G CA -0.349 44.506 45.100 -0.408 0.000 0.768 105 G HN 0.589 nan 8.290 nan 0.000 0.629 106 T N 1.983 116.483 114.554 -0.089 0.000 2.772 106 T HA 0.489 4.839 4.350 -0.000 0.000 0.288 106 T C 0.400 175.120 174.700 0.032 0.000 0.994 106 T CA -0.476 61.640 62.100 0.026 0.000 0.951 106 T CB 1.397 70.333 68.868 0.113 0.000 0.933 106 T HN 0.671 nan 8.240 nan 0.000 0.447 107 K N 3.974 124.385 120.400 0.017 0.000 2.250 107 K HA 0.397 4.717 4.320 -0.000 0.000 0.280 107 K C -0.642 175.998 176.600 0.067 0.000 1.098 107 K CA -0.677 55.630 56.287 0.034 0.000 0.916 107 K CB 0.175 32.686 32.500 0.019 0.000 1.209 107 K HN 0.372 nan 8.250 nan 0.000 0.461 108 L N 4.190 125.477 121.223 0.107 0.000 2.276 108 L HA 0.303 4.643 4.340 -0.000 0.000 0.286 108 L C -0.900 176.031 176.870 0.101 0.000 1.061 108 L CA 0.329 55.231 54.840 0.102 0.000 0.807 108 L CB 1.024 43.161 42.059 0.130 0.000 1.177 108 L HN 0.623 nan 8.230 nan 0.000 0.429 109 E N 4.434 124.695 120.200 0.101 0.000 2.227 109 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 109 E C -1.000 175.671 176.600 0.118 0.000 0.907 109 E CA -1.019 55.458 56.400 0.128 0.000 0.786 109 E CB 2.016 31.832 29.700 0.193 0.000 1.191 109 E HN 0.463 nan 8.360 nan 0.000 0.411 110 I N 1.201 121.832 120.570 0.102 0.000 2.575 110 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 110 I C 0.152 176.309 176.117 0.066 0.000 1.085 110 I CA -0.454 60.880 61.300 0.058 0.000 1.403 110 I CB 0.015 38.023 38.000 0.012 0.000 1.409 110 I HN 0.227 nan 8.210 nan 0.000 0.557 111 K N 4.982 125.390 120.400 0.014 0.000 2.185 111 K HA 0.672 4.992 4.320 -0.000 0.000 0.269 111 K C -0.596 175.878 176.600 -0.210 0.000 0.987 111 K CA -0.560 55.710 56.287 -0.029 0.000 0.865 111 K CB 0.927 33.457 32.500 0.050 0.000 1.090 111 K HN 0.795 nan 8.250 nan 0.000 0.450 112 R N 2.112 122.286 120.500 -0.544 0.000 2.836 112 R HA 0.771 5.111 4.340 -0.000 0.000 0.269 112 R C -1.165 174.925 176.300 -0.350 0.000 1.010 112 R CA -0.993 54.842 56.100 -0.442 0.000 0.930 112 R CB 0.782 30.802 30.300 -0.466 0.000 1.218 112 R HN 0.462 nan 8.270 nan 0.000 0.473 113 A N 1.463 124.198 122.820 -0.140 0.000 2.548 113 A HA 0.139 4.459 4.320 -0.000 0.000 0.247 113 A C -0.637 176.994 177.584 0.078 0.000 1.067 113 A CA -0.016 52.014 52.037 -0.010 0.000 0.757 113 A CB -0.459 18.545 19.000 0.007 0.000 0.996 113 A HN 0.697 nan 8.150 nan 0.000 0.504 114 D N 1.027 121.550 120.400 0.206 0.000 2.583 114 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 114 D C 0.343 176.799 176.300 0.260 0.000 1.128 114 D CA 1.797 55.995 54.000 0.330 0.000 0.859 114 D CB 0.583 41.524 40.800 0.234 0.000 1.169 114 D HN 0.779 nan 8.370 nan 0.000 0.481 115 A N 1.339 124.369 122.820 0.350 0.000 2.435 115 A HA 0.780 5.100 4.320 -0.000 0.000 0.304 115 A C -0.603 177.186 177.584 0.341 0.000 1.064 115 A CA -0.653 51.547 52.037 0.271 0.000 0.727 115 A CB 1.655 20.781 19.000 0.211 0.000 1.284 115 A HN 0.557 nan 8.150 nan 0.000 0.415 116 A N 2.168 125.137 122.820 0.248 0.000 2.304 116 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 116 A C -2.555 175.129 177.584 0.166 0.000 1.132 116 A CA -1.614 50.567 52.037 0.240 0.000 0.819 116 A CB -0.301 18.796 19.000 0.162 0.000 1.094 116 A HN 0.562 nan 8.150 nan 0.000 0.492 117 P HA 0.134 nan 4.420 nan 0.000 0.267 117 P C -0.302 177.049 177.300 0.085 0.000 1.201 117 P CA 0.438 63.584 63.100 0.077 0.000 0.775 117 P CB 0.379 32.015 31.700 -0.106 0.000 0.854 118 T N 1.612 116.229 114.554 0.106 0.000 3.254 118 T HA 0.260 4.610 4.350 -0.000 0.000 0.385 118 T C 0.050 174.801 174.700 0.086 0.000 1.528 118 T CA -0.400 61.750 62.100 0.083 0.000 1.212 118 T CB -0.247 68.671 68.868 0.083 0.000 1.145 118 T HN 0.020 nan 8.240 nan 0.000 0.631 119 V N 2.916 122.864 119.914 0.056 0.000 2.572 119 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 119 V C 0.482 176.603 176.094 0.046 0.000 1.039 119 V CA 0.027 62.358 62.300 0.051 0.000 1.055 119 V CB 1.100 32.926 31.823 0.006 0.000 0.969 119 V HN 0.768 nan 8.190 nan 0.000 0.482 120 S N 4.826 120.575 115.700 0.082 0.000 2.548 120 S HA 0.716 5.186 4.470 -0.000 0.000 0.286 120 S C -0.617 173.939 174.600 -0.073 0.000 1.098 120 S CA -0.468 57.732 58.200 0.001 0.000 0.930 120 S CB 2.078 65.368 63.200 0.150 0.000 1.070 120 S HN 0.647 nan 8.310 nan 0.000 0.480 121 I N 2.050 122.423 120.570 -0.329 0.000 2.689 121 I HA 0.693 4.863 4.170 -0.000 0.000 0.299 121 I C -1.887 173.804 176.117 -0.710 0.000 1.059 121 I CA -1.027 60.068 61.300 -0.343 0.000 1.055 121 I CB 1.244 39.080 38.000 -0.272 0.000 1.243 121 I HN 0.610 nan 8.210 nan 0.000 0.425 122 F N 6.290 125.949 119.950 -0.484 0.000 2.588 122 F HA 0.630 5.157 4.527 -0.000 0.000 0.314 122 F C -2.344 173.105 175.800 -0.585 0.000 1.069 122 F CA -1.732 55.986 58.000 -0.471 0.000 0.931 122 F CB 2.075 40.833 39.000 -0.404 0.000 1.260 122 F HN 0.227 nan 8.300 nan 0.000 0.465 123 P HA 0.353 nan 4.420 nan 0.000 0.283 123 P C -2.851 174.380 177.300 -0.114 0.000 1.271 123 P CA -2.432 60.549 63.100 -0.198 0.000 0.841 123 P CB 0.855 32.628 31.700 0.122 0.000 1.122 124 P HA 0.039 nan 4.420 nan 0.000 0.265 124 P C 0.344 177.576 177.300 -0.114 0.000 1.222 124 P CA 0.405 63.358 63.100 -0.246 0.000 0.767 124 P CB -0.223 31.145 31.700 -0.554 0.000 0.801 125 S N 1.884 117.542 115.700 -0.070 0.000 2.573 125 S HA 0.006 4.476 4.470 -0.000 0.000 0.277 125 S C 1.663 176.252 174.600 -0.017 0.000 1.346 125 S CA 0.145 58.330 58.200 -0.025 0.000 1.034 125 S CB 0.281 63.467 63.200 -0.024 0.000 0.879 125 S HN 0.505 nan 8.310 nan 0.000 0.528 126 S N 1.442 117.147 115.700 0.007 0.000 2.369 126 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 126 S C 1.553 176.157 174.600 0.006 0.000 1.043 126 S CA 1.422 59.631 58.200 0.016 0.000 1.074 126 S CB -1.099 62.114 63.200 0.021 0.000 0.962 126 S HN 0.940 nan 8.310 nan 0.000 0.433 127 E N 1.317 121.518 120.200 0.001 0.000 2.533 127 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 127 E C 1.763 178.359 176.600 -0.007 0.000 1.097 127 E CA 0.710 57.110 56.400 -0.001 0.000 0.887 127 E CB -0.296 29.403 29.700 -0.001 0.000 0.855 127 E HN 0.843 nan 8.360 nan 0.000 0.540 128 Q N 0.186 119.976 119.800 -0.017 0.000 2.390 128 Q HA 0.036 4.376 4.340 -0.000 0.000 0.216 128 Q C 1.707 177.695 176.000 -0.020 0.000 0.916 128 Q CA 0.029 55.816 55.803 -0.028 0.000 0.911 128 Q CB 0.251 28.956 28.738 -0.055 0.000 1.035 128 Q HN 0.223 nan 8.270 nan 0.000 0.541 129 L N 0.600 121.816 121.223 -0.013 0.000 2.291 129 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 129 L C 2.029 178.915 176.870 0.027 0.000 1.120 129 L CA 1.496 56.346 54.840 0.018 0.000 0.799 129 L CB -0.308 41.783 42.059 0.053 0.000 0.925 129 L HN 0.258 nan 8.230 nan 0.000 0.446 130 T N -4.398 110.167 114.554 0.018 0.000 3.312 130 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 130 T C 0.952 175.659 174.700 0.013 0.000 1.012 130 T CA 0.455 62.566 62.100 0.018 0.000 0.925 130 T CB -0.294 68.583 68.868 0.015 0.000 1.049 130 T HN 0.301 nan 8.240 nan 0.000 0.583 131 S N -1.526 114.181 115.700 0.012 0.000 2.800 131 S HA 0.509 4.979 4.470 -0.000 0.000 0.266 131 S C 1.316 175.924 174.600 0.013 0.000 1.029 131 S CA 0.015 58.221 58.200 0.010 0.000 1.302 131 S CB -0.078 63.125 63.200 0.005 0.000 1.212 131 S HN 1.366 nan 8.310 nan 0.000 0.683 132 G N 0.004 108.815 108.800 0.019 0.000 2.164 132 G HA2 0.286 4.246 3.960 -0.000 0.000 0.212 132 G HA3 0.286 4.246 3.960 -0.000 0.000 0.212 132 G C 0.256 175.171 174.900 0.025 0.000 1.031 132 G CA -0.151 44.964 45.100 0.025 0.000 0.730 132 G HN 1.489 nan 8.290 nan 0.000 0.501 133 G N -1.563 107.246 108.800 0.015 0.000 2.692 133 G HA2 1.033 4.993 3.960 -0.000 0.000 0.291 133 G HA3 1.033 4.993 3.960 -0.000 0.000 0.291 133 G C -0.783 174.099 174.900 -0.029 0.000 1.423 133 G CA 0.346 45.449 45.100 0.005 0.000 0.843 133 G HN 1.881 nan 8.290 nan 0.000 0.486 134 A N 0.071 122.863 122.820 -0.047 0.000 2.465 134 A HA 0.831 5.151 4.320 -0.000 0.000 0.292 134 A C -0.633 176.882 177.584 -0.115 0.000 1.041 134 A CA -0.467 51.474 52.037 -0.159 0.000 0.718 134 A CB 1.591 20.451 19.000 -0.233 0.000 1.266 134 A HN 1.227 nan 8.150 nan 0.000 0.403 135 S N 0.699 116.308 115.700 -0.152 0.000 2.614 135 S HA 0.578 5.048 4.470 -0.000 0.000 0.288 135 S C -0.723 173.816 174.600 -0.102 0.000 1.137 135 S CA -0.518 57.634 58.200 -0.079 0.000 0.992 135 S CB 1.732 64.898 63.200 -0.056 0.000 1.026 135 S HN 0.770 nan 8.310 nan 0.000 0.486 136 V N 3.600 123.495 119.914 -0.031 0.000 2.370 136 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 136 V C -0.055 175.991 176.094 -0.080 0.000 1.029 136 V CA -0.545 61.724 62.300 -0.052 0.000 0.870 136 V CB 1.422 33.306 31.823 0.103 0.000 0.984 136 V HN 0.684 nan 8.190 nan 0.000 0.451 137 V N 4.357 124.178 119.914 -0.155 0.000 2.539 137 V HA 0.418 4.538 4.120 -0.000 0.000 0.292 137 V C -0.101 175.857 176.094 -0.227 0.000 1.045 137 V CA -0.314 61.843 62.300 -0.238 0.000 0.945 137 V CB 1.734 33.274 31.823 -0.473 0.000 0.993 137 V HN 0.992 nan 8.190 nan 0.000 0.464 138 c N 6.248 124.725 118.600 -0.203 0.000 2.397 138 c HA 0.608 5.178 4.570 -0.000 0.000 0.325 138 c C -0.973 173.161 174.090 0.074 0.000 1.201 138 c CA -0.703 55.572 56.329 -0.090 0.000 1.377 138 c CB 0.218 42.704 42.510 -0.041 0.000 2.038 138 c HN 0.676 nan 8.230 nan 0.000 0.457 139 F N 6.839 126.835 119.950 0.076 0.000 2.291 139 F HA 0.457 4.984 4.527 -0.000 0.000 0.368 139 F C -0.021 175.797 175.800 0.030 0.000 1.085 139 F CA -1.130 56.894 58.000 0.041 0.000 1.165 139 F CB 0.747 39.796 39.000 0.082 0.000 1.429 139 F HN 0.325 nan 8.300 nan 0.000 0.503 140 L N 4.406 125.736 121.223 0.178 0.000 2.363 140 L HA 0.261 4.601 4.340 -0.000 0.000 0.286 140 L C -0.019 176.995 176.870 0.240 0.000 1.106 140 L CA 0.131 55.038 54.840 0.111 0.000 0.859 140 L CB -0.616 41.399 42.059 -0.072 0.000 1.223 140 L HN 0.289 nan 8.230 nan 0.000 0.446 141 N N 2.042 120.867 118.700 0.208 0.000 2.384 141 N HA 0.382 5.122 4.740 -0.000 0.000 0.301 141 N C -0.404 175.194 175.510 0.146 0.000 1.133 141 N CA -0.957 52.172 53.050 0.133 0.000 0.853 141 N CB 0.836 39.358 38.487 0.060 0.000 1.241 141 N HN 0.386 nan 8.380 nan 0.000 0.502 142 N N -0.274 118.418 118.700 -0.014 0.000 2.642 142 N HA -0.205 4.535 4.740 -0.000 0.000 0.269 142 N C -1.502 174.058 175.510 0.082 0.000 1.073 142 N CA 0.653 53.689 53.050 -0.024 0.000 0.748 142 N CB -1.451 37.047 38.487 0.017 0.000 0.894 142 N HN 0.496 nan 8.380 nan 0.000 0.548 143 F N -1.891 118.094 119.950 0.058 0.000 2.620 143 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 143 F C -0.648 175.270 175.800 0.197 0.000 1.069 143 F CA -1.429 56.579 58.000 0.014 0.000 0.953 143 F CB 1.485 40.298 39.000 -0.312 0.000 1.322 143 F HN 0.015 nan 8.300 nan 0.000 0.479 144 Y N 2.284 122.801 120.300 0.363 0.000 2.482 144 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 144 Y C -2.840 173.354 175.900 0.489 0.000 1.091 144 Y CA -2.062 56.243 58.100 0.343 0.000 1.027 144 Y CB 2.771 41.369 38.460 0.230 0.000 1.306 144 Y HN 0.501 nan 8.280 nan 0.000 0.446 145 P HA 0.117 nan 4.420 nan 0.000 0.307 145 P C 0.011 177.098 177.300 -0.354 0.000 1.306 145 P CA -0.116 62.443 63.100 -0.901 0.000 0.742 145 P CB 1.225 32.520 31.700 -0.676 0.000 1.349 146 K N -0.642 119.313 120.400 -0.742 0.000 2.057 146 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 146 K C 0.256 176.925 176.600 0.115 0.000 1.049 146 K CA 1.169 57.081 56.287 -0.624 0.000 0.931 146 K CB -0.522 31.472 32.500 -0.844 0.000 0.714 146 K HN 0.333 nan 8.250 nan 0.000 0.440 147 D N 1.420 121.832 120.400 0.021 0.000 2.389 147 D HA 0.027 4.667 4.640 -0.000 0.000 0.263 147 D C -0.529 175.914 176.300 0.237 0.000 1.255 147 D CA 0.737 54.803 54.000 0.111 0.000 0.914 147 D CB 0.256 41.056 40.800 0.000 0.000 1.116 147 D HN 0.239 nan 8.370 nan 0.000 0.502 148 I N 2.717 123.459 120.570 0.287 0.000 2.841 148 I HA 0.254 4.424 4.170 -0.000 0.000 0.298 148 I C -1.477 174.687 176.117 0.077 0.000 1.304 148 I CA -0.761 60.575 61.300 0.059 0.000 1.019 148 I CB 2.304 40.010 38.000 -0.490 0.000 1.282 148 I HN 0.093 nan 8.210 nan 0.000 0.432 149 N N 4.174 122.836 118.700 -0.063 0.000 2.240 149 N HA 0.527 5.267 4.740 -0.000 0.000 0.302 149 N C 0.173 175.540 175.510 -0.239 0.000 1.106 149 N CA -0.644 52.329 53.050 -0.128 0.000 0.778 149 N CB 2.297 40.706 38.487 -0.129 0.000 1.431 149 N HN 0.371 nan 8.380 nan 0.000 0.479 150 V N 1.797 121.512 119.914 -0.332 0.000 2.320 150 V HA 0.310 4.430 4.120 -0.000 0.000 0.219 150 V C 0.714 176.625 176.094 -0.304 0.000 1.055 150 V CA 1.158 63.269 62.300 -0.315 0.000 1.054 150 V CB -0.916 30.718 31.823 -0.316 0.000 0.671 150 V HN 0.849 nan 8.190 nan 0.000 0.474 151 K N -2.003 118.136 120.400 -0.435 0.000 1.944 151 K HA 0.030 4.350 4.320 -0.000 0.000 0.074 151 K C -0.737 175.781 176.600 -0.137 0.000 1.330 151 K CA 0.207 56.309 56.287 -0.308 0.000 0.424 151 K CB -1.427 31.008 32.500 -0.109 0.000 3.421 151 K HN 0.547 nan 8.250 nan 0.000 0.679 152 W N 1.893 123.194 121.300 0.001 0.000 5.538 152 W HA -0.380 4.280 4.660 0.000 0.000 0.377 152 W C 0.752 177.261 176.519 -0.016 0.000 1.406 152 W CA 0.693 58.035 57.345 -0.004 0.000 0.940 152 W CB -1.438 28.018 29.460 -0.006 0.000 2.536 152 W HN 0.198 nan 8.180 nan 0.000 1.504 153 K N -0.820 119.644 120.400 0.108 0.000 2.128 153 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 153 K C 0.217 176.850 176.600 0.055 0.000 1.577 153 K CA 1.532 57.859 56.287 0.066 0.000 0.659 153 K CB -0.994 31.543 32.500 0.062 0.000 0.684 153 K HN 0.383 nan 8.250 nan 0.000 0.906 154 K N 0.360 120.757 120.400 -0.004 0.000 2.385 154 K HA 0.208 4.528 4.320 -0.000 0.000 0.341 154 K C -1.168 175.333 176.600 -0.164 0.000 1.328 154 K CA -0.018 56.242 56.287 -0.044 0.000 1.154 154 K CB 0.244 32.748 32.500 0.007 0.000 1.409 154 K HN 0.511 nan 8.250 nan 0.000 0.464 155 I N 0.357 120.760 120.570 -0.278 0.000 2.354 155 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 155 I C -0.572 175.402 176.117 -0.238 0.000 1.007 155 I CA -0.454 60.560 61.300 -0.477 0.000 1.167 155 I CB 1.385 38.908 38.000 -0.796 0.000 1.320 155 I HN 0.528 nan 8.210 nan 0.000 0.458 156 D N 4.976 125.324 120.400 -0.088 0.000 2.772 156 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 156 D C 1.224 177.530 176.300 0.009 0.000 1.143 156 D CA 1.843 55.860 54.000 0.027 0.000 0.700 156 D CB -1.086 39.811 40.800 0.162 0.000 1.076 156 D HN 1.286 nan 8.370 nan 0.000 0.430 157 G N -1.556 107.236 108.800 -0.012 0.000 2.383 157 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.229 157 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.229 157 G C 0.471 175.363 174.900 -0.013 0.000 1.089 157 G CA 0.367 45.466 45.100 -0.002 0.000 0.640 157 G HN 0.661 nan 8.290 nan 0.000 0.510 158 S N 2.296 117.976 115.700 -0.033 0.000 2.481 158 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 158 S C -0.113 174.446 174.600 -0.067 0.000 1.247 158 S CA 0.138 58.312 58.200 -0.043 0.000 1.053 158 S CB 1.205 64.377 63.200 -0.047 0.000 0.925 158 S HN 0.626 nan 8.310 nan 0.000 0.491 159 E N 2.023 122.209 120.200 -0.024 0.000 2.130 159 E HA 0.429 4.779 4.350 -0.000 0.000 0.284 159 E C -0.161 176.439 176.600 -0.000 0.000 1.018 159 E CA -0.903 55.505 56.400 0.013 0.000 0.817 159 E CB 0.457 30.223 29.700 0.111 0.000 1.078 159 E HN 0.298 nan 8.360 nan 0.000 0.396 160 R N 1.933 122.424 120.500 -0.013 0.000 2.774 160 R HA 0.014 4.354 4.340 -0.000 0.000 0.269 160 R C 0.538 176.856 176.300 0.031 0.000 1.068 160 R CA 0.539 56.630 56.100 -0.016 0.000 1.180 160 R CB 0.524 30.809 30.300 -0.025 0.000 1.077 160 R HN 0.829 nan 8.270 nan 0.000 0.513 161 Q N 0.759 120.548 119.800 -0.018 0.000 2.619 161 Q HA 0.094 4.434 4.340 -0.000 0.000 0.230 161 Q C -0.640 175.375 176.000 0.024 0.000 0.871 161 Q CA 0.008 55.777 55.803 -0.058 0.000 0.934 161 Q CB 0.321 28.939 28.738 -0.200 0.000 1.183 161 Q HN 0.758 nan 8.270 nan 0.000 0.631 162 N N -0.840 117.865 118.700 0.009 0.000 2.473 162 N HA 0.452 5.192 4.740 -0.000 0.000 0.291 162 N C 0.332 175.872 175.510 0.051 0.000 1.083 162 N CA 0.392 53.462 53.050 0.034 0.000 0.951 162 N CB 1.477 39.972 38.487 0.013 0.000 1.164 162 N HN 0.351 nan 8.380 nan 0.000 0.480 163 G N -0.876 107.962 108.800 0.064 0.000 2.184 163 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 163 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 163 G C -0.655 174.293 174.900 0.080 0.000 0.995 163 G CA 0.024 45.162 45.100 0.064 0.000 0.651 163 G HN 0.625 nan 8.290 nan 0.000 0.511 164 V N 1.616 121.593 119.914 0.105 0.000 2.461 164 V HA 0.661 4.781 4.120 -0.000 0.000 0.275 164 V C 0.498 176.658 176.094 0.110 0.000 1.047 164 V CA -0.222 62.150 62.300 0.120 0.000 0.955 164 V CB 1.463 33.397 31.823 0.186 0.000 0.988 164 V HN 0.302 nan 8.190 nan 0.000 0.471 165 L N 5.533 126.809 121.223 0.089 0.000 2.388 165 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 165 L C -0.521 176.401 176.870 0.087 0.000 0.995 165 L CA -0.409 54.484 54.840 0.088 0.000 0.864 165 L CB 1.262 43.362 42.059 0.069 0.000 1.216 165 L HN 0.537 nan 8.230 nan 0.000 0.430 166 N N 1.901 120.674 118.700 0.121 0.000 2.430 166 N HA 0.615 5.355 4.740 -0.000 0.000 0.292 166 N C -0.614 175.021 175.510 0.207 0.000 1.051 166 N CA -0.474 52.652 53.050 0.126 0.000 0.917 166 N CB 2.211 40.810 38.487 0.187 0.000 1.164 166 N HN 0.545 nan 8.380 nan 0.000 0.484 167 S N 0.030 115.815 115.700 0.142 0.000 2.548 167 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 167 S C -1.647 173.065 174.600 0.187 0.000 1.129 167 S CA -0.947 57.402 58.200 0.248 0.000 0.931 167 S CB 0.961 64.243 63.200 0.136 0.000 1.068 167 S HN 0.430 nan 8.310 nan 0.000 0.480 168 W N 1.294 122.624 121.300 0.050 0.000 2.573 168 W HA 0.584 5.244 4.660 -0.000 0.000 0.326 168 W C 0.504 177.043 176.519 0.034 0.000 1.049 168 W CA -0.606 56.779 57.345 0.068 0.000 1.220 168 W CB 1.395 30.915 29.460 0.100 0.000 1.373 168 W HN 0.618 nan 8.180 nan 0.000 0.507 169 T N 2.575 117.242 114.554 0.188 0.000 2.926 169 T HA -0.089 4.261 4.350 -0.000 0.000 0.307 169 T C 0.997 175.753 174.700 0.093 0.000 1.059 169 T CA 0.157 62.295 62.100 0.063 0.000 1.122 169 T CB 0.724 69.557 68.868 -0.059 0.000 0.972 169 T HN 0.428 nan 8.240 nan 0.000 0.545 170 D N 1.510 121.910 120.400 -0.000 0.000 2.087 170 D HA -0.057 4.583 4.640 -0.000 0.000 0.218 170 D C 0.554 176.691 176.300 -0.272 0.000 0.982 170 D CA 1.381 55.359 54.000 -0.036 0.000 0.900 170 D CB 0.266 41.036 40.800 -0.052 0.000 1.072 170 D HN 0.616 nan 8.370 nan 0.000 0.459 171 Q N 0.441 120.021 119.800 -0.366 0.000 2.597 171 Q HA 0.056 4.396 4.340 -0.000 0.000 0.227 171 Q C -1.621 174.175 176.000 -0.339 0.000 0.803 171 Q CA -0.399 55.020 55.803 -0.641 0.000 1.030 171 Q CB 0.763 29.076 28.738 -0.709 0.000 1.559 171 Q HN 0.242 nan 8.270 nan 0.000 0.481 172 D N 1.325 121.549 120.400 -0.294 0.000 2.601 172 D HA -0.069 4.571 4.640 -0.000 0.000 0.229 172 D C 0.725 176.944 176.300 -0.135 0.000 1.140 172 D CA 1.308 55.202 54.000 -0.177 0.000 0.862 172 D CB 0.988 41.698 40.800 -0.150 0.000 1.192 172 D HN 0.673 nan 8.370 nan 0.000 0.480 173 S N 2.516 118.160 115.700 -0.093 0.000 2.548 173 S HA 0.036 4.506 4.470 -0.000 0.000 0.215 173 S C 1.035 175.606 174.600 -0.048 0.000 0.976 173 S CA 0.104 58.266 58.200 -0.064 0.000 0.908 173 S CB 0.298 63.471 63.200 -0.046 0.000 0.781 173 S HN 0.499 nan 8.310 nan 0.000 0.519 174 K N 0.646 121.014 120.400 -0.053 0.000 2.374 174 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 174 K C 0.012 176.588 176.600 -0.041 0.000 1.040 174 K CA 0.750 57.014 56.287 -0.039 0.000 1.085 174 K CB 0.566 33.045 32.500 -0.034 0.000 0.873 174 K HN 0.534 nan 8.250 nan 0.000 0.539 175 D N -2.332 118.034 120.400 -0.056 0.000 2.292 175 D HA 0.025 4.665 4.640 -0.000 0.000 0.322 175 D C 0.106 176.361 176.300 -0.074 0.000 1.087 175 D CA -0.098 53.869 54.000 -0.055 0.000 0.857 175 D CB 0.411 41.184 40.800 -0.044 0.000 1.445 175 D HN -0.150 nan 8.370 nan 0.000 0.528 176 S N -0.663 114.982 115.700 -0.092 0.000 3.450 176 S HA -0.147 4.323 4.470 -0.000 0.000 0.288 176 S C 0.480 175.034 174.600 -0.078 0.000 1.256 176 S CA 0.889 59.025 58.200 -0.106 0.000 0.910 176 S CB -2.587 60.552 63.200 -0.102 0.000 1.090 176 S HN 0.910 nan 8.310 nan 0.000 0.630 177 T N -1.148 113.356 114.554 -0.083 0.000 2.897 177 T HA 0.754 5.104 4.350 -0.000 0.000 0.278 177 T C -0.266 174.320 174.700 -0.190 0.000 0.981 177 T CA -0.518 61.586 62.100 0.006 0.000 0.973 177 T CB 0.904 69.761 68.868 -0.019 0.000 1.092 177 T HN 0.146 nan 8.240 nan 0.000 0.543 178 Y N -0.666 119.401 120.300 -0.389 0.000 2.528 178 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 178 Y C 0.575 175.950 175.900 -0.876 0.000 1.093 178 Y CA -0.902 56.849 58.100 -0.582 0.000 1.134 178 Y CB 2.444 40.529 38.460 -0.626 0.000 1.253 178 Y HN 0.781 nan 8.280 nan 0.000 0.478 179 S N 2.349 117.834 115.700 -0.358 0.000 2.599 179 S HA 0.697 5.167 4.470 -0.000 0.000 0.287 179 S C -1.398 173.168 174.600 -0.058 0.000 1.105 179 S CA -0.837 57.236 58.200 -0.211 0.000 0.899 179 S CB 1.853 64.953 63.200 -0.168 0.000 1.100 179 S HN 0.563 nan 8.310 nan 0.000 0.482 180 M N 2.388 121.982 119.600 -0.010 0.000 2.378 180 M HA 0.437 4.917 4.480 -0.000 0.000 0.289 180 M C -1.618 174.587 176.300 -0.157 0.000 1.136 180 M CA -0.338 54.807 55.300 -0.258 0.000 0.917 180 M CB 2.073 34.362 32.600 -0.518 0.000 1.669 180 M HN 0.653 nan 8.290 nan 0.000 0.461 181 S N 2.619 118.221 115.700 -0.164 0.000 2.669 181 S HA 0.503 4.973 4.470 -0.000 0.000 0.315 181 S C -1.062 173.540 174.600 0.002 0.000 1.106 181 S CA -0.288 57.940 58.200 0.047 0.000 1.107 181 S CB 0.958 64.216 63.200 0.096 0.000 0.990 181 S HN 0.684 nan 8.310 nan 0.000 0.471 182 S N 3.642 119.347 115.700 0.009 0.000 2.433 182 S HA 0.642 5.112 4.470 -0.000 0.000 0.310 182 S C -0.467 174.138 174.600 0.008 0.000 1.097 182 S CA -0.371 57.823 58.200 -0.011 0.000 1.103 182 S CB 1.109 64.275 63.200 -0.056 0.000 0.992 182 S HN 0.771 nan 8.310 nan 0.000 0.469 183 T N 5.170 119.737 114.554 0.022 0.000 2.841 183 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 183 T C -1.257 173.462 174.700 0.031 0.000 0.991 183 T CA -0.669 61.436 62.100 0.009 0.000 0.966 183 T CB 0.897 69.768 68.868 0.005 0.000 0.962 183 T HN 0.538 nan 8.240 nan 0.000 0.438 184 L N 5.729 126.975 121.223 0.038 0.000 2.264 184 L HA 0.621 4.961 4.340 -0.000 0.000 0.287 184 L C -0.152 176.757 176.870 0.065 0.000 1.039 184 L CA 0.195 55.076 54.840 0.068 0.000 0.829 184 L CB 0.921 43.041 42.059 0.102 0.000 1.211 184 L HN 0.690 nan 8.230 nan 0.000 0.427 185 T N 5.971 120.558 114.554 0.054 0.000 2.867 185 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 185 T C -0.130 174.606 174.700 0.060 0.000 1.000 185 T CA -0.304 61.822 62.100 0.043 0.000 1.042 185 T CB 1.392 70.278 68.868 0.029 0.000 0.973 185 T HN 0.554 nan 8.240 nan 0.000 0.465 186 L N 0.448 121.710 121.223 0.065 0.000 2.598 186 L HA 0.500 4.840 4.340 -0.000 0.000 0.246 186 L C -0.093 176.823 176.870 0.076 0.000 1.124 186 L CA -1.098 53.791 54.840 0.081 0.000 1.019 186 L CB 1.945 44.077 42.059 0.122 0.000 1.583 186 L HN 0.562 nan 8.230 nan 0.000 0.386 187 T N -0.786 113.824 114.554 0.093 0.000 2.849 187 T HA 0.091 4.441 4.350 -0.000 0.000 0.284 187 T C 0.578 175.350 174.700 0.120 0.000 1.004 187 T CA -0.475 61.678 62.100 0.088 0.000 1.021 187 T CB 1.442 70.359 68.868 0.082 0.000 1.013 187 T HN 0.458 nan 8.240 nan 0.000 0.527 188 K N 0.869 121.331 120.400 0.103 0.000 2.209 188 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 188 K C 1.222 177.922 176.600 0.167 0.000 1.048 188 K CA 1.714 58.082 56.287 0.135 0.000 0.940 188 K CB -0.485 32.071 32.500 0.094 0.000 0.729 188 K HN 0.601 nan 8.250 nan 0.000 0.451 189 D N 0.477 120.954 120.400 0.129 0.000 2.084 189 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 189 D C 1.544 177.936 176.300 0.153 0.000 0.985 189 D CA 1.401 55.469 54.000 0.114 0.000 0.826 189 D CB -0.056 40.794 40.800 0.084 0.000 0.978 189 D HN 0.278 nan 8.370 nan 0.000 0.456 190 E N 0.053 120.367 120.200 0.190 0.000 2.265 190 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 190 E C 1.665 178.482 176.600 0.362 0.000 0.996 190 E CA 0.590 57.143 56.400 0.256 0.000 0.832 190 E CB -0.381 29.445 29.700 0.210 0.000 0.756 190 E HN 0.517 nan 8.360 nan 0.000 0.491 191 Y N 1.693 122.114 120.300 0.201 0.000 2.475 191 Y HA 0.018 4.568 4.550 -0.000 0.000 0.289 191 Y C 1.532 177.508 175.900 0.127 0.000 1.121 191 Y CA 0.998 59.222 58.100 0.206 0.000 1.257 191 Y CB 0.371 38.894 38.460 0.106 0.000 1.026 191 Y HN -0.055 nan 8.280 nan 0.000 0.555 192 E N -0.998 119.194 120.200 -0.013 0.000 2.431 192 E HA 0.005 4.355 4.350 -0.000 0.000 0.200 192 E C 1.839 178.407 176.600 -0.054 0.000 0.995 192 E CA -0.067 56.256 56.400 -0.129 0.000 0.915 192 E CB 0.211 29.878 29.700 -0.055 0.000 0.930 192 E HN 0.133 nan 8.360 nan 0.000 0.496 193 R N 0.960 121.477 120.500 0.030 0.000 2.073 193 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 193 R C 0.983 177.191 176.300 -0.152 0.000 1.134 193 R CA 1.533 57.607 56.100 -0.043 0.000 0.952 193 R CB -0.185 30.126 30.300 0.018 0.000 0.850 193 R HN 0.175 nan 8.270 nan 0.000 0.433 194 H N -2.041 117.051 119.070 0.036 0.000 2.669 194 H HA 0.277 4.833 4.556 -0.000 0.000 0.318 194 H C -0.068 175.293 175.328 0.054 0.000 1.429 194 H CA -0.608 55.470 56.048 0.050 0.000 1.460 194 H CB 1.128 30.922 29.762 0.055 0.000 1.784 194 H HN 0.114 nan 8.280 nan 0.000 0.750 195 N N -0.543 118.291 118.700 0.224 0.000 1.899 195 N HA -0.067 4.673 4.740 -0.000 0.000 0.223 195 N C -1.091 174.475 175.510 0.094 0.000 1.411 195 N CA 0.135 53.217 53.050 0.052 0.000 0.737 195 N CB 0.832 39.275 38.487 -0.072 0.000 1.100 195 N HN 0.332 nan 8.380 nan 0.000 0.527 196 S N 0.634 116.467 115.700 0.222 0.000 2.594 196 S HA 0.496 4.966 4.470 -0.000 0.000 0.322 196 S C -1.438 173.304 174.600 0.236 0.000 1.085 196 S CA -0.296 58.005 58.200 0.169 0.000 1.116 196 S CB -0.098 63.146 63.200 0.073 0.000 0.979 196 S HN 0.158 nan 8.310 nan 0.000 0.465 197 Y N 2.827 123.159 120.300 0.053 0.000 2.341 197 Y HA 0.488 5.038 4.550 -0.000 0.000 0.338 197 Y C 0.494 176.521 175.900 0.212 0.000 0.965 197 Y CA -0.829 57.390 58.100 0.198 0.000 1.108 197 Y CB 2.234 40.976 38.460 0.470 0.000 1.180 197 Y HN 0.535 nan 8.280 nan 0.000 0.458 198 T N 0.320 115.000 114.554 0.210 0.000 2.921 198 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 198 T C -0.964 173.788 174.700 0.086 0.000 1.013 198 T CA -0.900 61.282 62.100 0.137 0.000 0.990 198 T CB 0.636 69.553 68.868 0.081 0.000 1.023 198 T HN 0.751 nan 8.240 nan 0.000 0.447 199 c N 1.819 120.454 118.600 0.057 0.000 2.344 199 c HA 0.773 5.343 4.570 -0.000 0.000 0.326 199 c C -0.007 174.074 174.090 -0.015 0.000 1.201 199 c CA -0.833 55.504 56.329 0.013 0.000 1.410 199 c CB -0.197 42.314 42.510 0.001 0.000 2.070 199 c HN 0.981 nan 8.230 nan 0.000 0.445 200 E N 1.864 122.044 120.200 -0.033 0.000 2.504 200 E HA 0.771 5.121 4.350 -0.000 0.000 0.253 200 E C -0.322 176.224 176.600 -0.090 0.000 1.151 200 E CA -0.819 55.554 56.400 -0.046 0.000 0.972 200 E CB 1.684 31.364 29.700 -0.032 0.000 1.247 200 E HN 0.979 nan 8.360 nan 0.000 0.519 201 A N 0.812 123.578 122.820 -0.089 0.000 2.497 201 A HA 0.315 4.635 4.320 -0.000 0.000 0.280 201 A C -0.633 176.895 177.584 -0.093 0.000 1.065 201 A CA -0.817 51.144 52.037 -0.127 0.000 0.781 201 A CB 0.685 19.597 19.000 -0.146 0.000 1.289 201 A HN 0.515 nan 8.150 nan 0.000 0.415 202 T N 0.253 114.747 114.554 -0.100 0.000 3.598 202 T HA 0.285 4.635 4.350 -0.000 0.000 0.343 202 T C 0.031 174.711 174.700 -0.034 0.000 1.697 202 T CA -0.170 61.894 62.100 -0.060 0.000 1.247 202 T CB -0.665 68.167 68.868 -0.061 0.000 1.210 202 T HN 0.676 nan 8.240 nan 0.000 0.820 203 H N 2.546 121.527 119.070 -0.149 0.000 2.548 203 H HA 0.200 4.756 4.556 -0.000 0.000 0.331 203 H C 0.985 176.266 175.328 -0.079 0.000 1.093 203 H CA -0.760 55.196 56.048 -0.153 0.000 1.367 203 H CB 1.122 30.754 29.762 -0.217 0.000 1.455 203 H HN 0.568 nan 8.280 nan 0.000 0.519 204 K N 1.794 121.912 120.400 -0.471 0.000 2.665 204 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 204 K C 1.125 177.530 176.600 -0.325 0.000 1.021 204 K CA 0.990 57.081 56.287 -0.327 0.000 1.066 204 K CB -0.093 32.258 32.500 -0.249 0.000 0.849 204 K HN 0.482 nan 8.250 nan 0.000 0.500 205 T N -3.170 111.156 114.554 -0.381 0.000 3.067 205 T HA -0.010 4.340 4.350 -0.000 0.000 0.261 205 T C 0.696 175.370 174.700 -0.044 0.000 1.110 205 T CA -0.017 62.006 62.100 -0.129 0.000 1.113 205 T CB 0.207 69.100 68.868 0.042 0.000 0.917 205 T HN 0.167 nan 8.240 nan 0.000 0.499 206 S N 0.670 116.340 115.700 -0.049 0.000 2.546 206 S HA 0.435 4.905 4.470 -0.000 0.000 0.272 206 S C 0.844 175.426 174.600 -0.030 0.000 1.140 206 S CA -0.152 58.036 58.200 -0.020 0.000 0.920 206 S CB 1.693 64.897 63.200 0.007 0.000 1.083 206 S HN 0.357 nan 8.310 nan 0.000 0.476 207 T N 0.533 115.073 114.554 -0.023 0.000 3.085 207 T HA 0.134 4.484 4.350 -0.000 0.000 0.263 207 T C 0.720 175.412 174.700 -0.013 0.000 1.127 207 T CA 0.600 62.687 62.100 -0.021 0.000 1.103 207 T CB -0.467 68.391 68.868 -0.016 0.000 0.921 207 T HN 0.752 nan 8.240 nan 0.000 0.510 208 S N 1.811 117.507 115.700 -0.008 0.000 2.438 208 S HA 0.590 5.060 4.470 -0.000 0.000 0.316 208 S C -3.090 171.507 174.600 -0.005 0.000 1.084 208 S CA -1.720 56.478 58.200 -0.004 0.000 1.107 208 S CB 1.109 64.309 63.200 0.001 0.000 0.981 208 S HN 0.028 nan 8.310 nan 0.000 0.466 209 P HA 0.155 nan 4.420 nan 0.000 0.263 209 P C -0.597 176.697 177.300 -0.010 0.000 1.195 209 P CA 0.013 63.103 63.100 -0.016 0.000 0.762 209 P CB 0.182 31.872 31.700 -0.017 0.000 0.799 210 I N 3.606 124.168 120.570 -0.013 0.000 2.379 210 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 210 I C 0.518 176.627 176.117 -0.014 0.000 1.063 210 I CA -0.248 61.048 61.300 -0.008 0.000 1.351 210 I CB 0.782 38.780 38.000 -0.003 0.000 1.410 210 I HN 0.110 nan 8.210 nan 0.000 0.505 211 V N 7.928 127.840 119.914 -0.004 0.000 2.715 211 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 211 V C -0.655 175.441 176.094 0.004 0.000 1.054 211 V CA -0.514 61.786 62.300 -0.001 0.000 0.928 211 V CB 2.055 33.883 31.823 0.009 0.000 1.007 211 V HN 0.572 nan 8.190 nan 0.000 0.437 212 K N 3.190 123.594 120.400 0.006 0.000 2.427 212 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 212 K C -1.068 175.559 176.600 0.046 0.000 0.931 212 K CA -0.302 55.988 56.287 0.006 0.000 0.793 212 K CB 1.900 34.381 32.500 -0.032 0.000 1.211 212 K HN 0.741 nan 8.250 nan 0.000 0.426 213 S N 2.496 118.244 115.700 0.080 0.000 2.595 213 S HA 0.857 5.327 4.470 -0.000 0.000 0.281 213 S C -1.580 173.181 174.600 0.270 0.000 1.117 213 S CA -0.777 57.530 58.200 0.179 0.000 0.873 213 S CB 0.795 64.076 63.200 0.135 0.000 1.108 213 S HN 0.482 nan 8.310 nan 0.000 0.477 214 F N 1.720 121.694 119.950 0.041 0.000 2.608 214 F HA 0.742 5.269 4.527 -0.000 0.000 0.309 214 F C -1.264 174.551 175.800 0.025 0.000 1.103 214 F CA -0.961 57.045 58.000 0.009 0.000 0.954 214 F CB 1.274 40.258 39.000 -0.027 0.000 1.267 214 F HN 0.420 nan 8.300 nan 0.000 0.444 215 N N 2.644 121.171 118.700 -0.290 0.000 2.265 215 N HA 0.504 5.244 4.740 -0.000 0.000 0.300 215 N C -1.058 174.224 175.510 -0.380 0.000 1.148 215 N CA -0.938 51.877 53.050 -0.393 0.000 0.772 215 N CB 2.524 40.914 38.487 -0.162 0.000 1.434 215 N HN 0.694 nan 8.380 nan 0.000 0.481 216 R N 0.000 120.262 120.500 -0.397 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 216 R CA 0.000 55.931 56.100 -0.282 0.000 0.921 216 R CB 0.000 30.090 30.300 -0.350 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535